Search

The electronic, magnetic and optical properties of the double perovskites Ca2NiOsO6 and Fe-doped derivative were calculated using the full potential linearized augmented plane wave technique through the GGA + U with PBE exchange correlation functionals. The calculations show that both of the systems are half-metallic with Fe-doped system as a ferromagnet, whereas the undoped system shows the ferrimagnetic ordering. Additionally, the study is extended for calculating the Mott parameters through dynamical mean field theory (DMFT) with the maximum entropy model (MEM). It is found that the MIT model parameters (U, β) for Ca2NiOsO6 and Ca2Fe 0. 5 0 Ni 0. 5 0 OsO6 systems are (5.7 eV, 6.0 (eV) − 1 ) and (6.0 eV, 6.0 (eV) − 1 ), respectively. Furthermore, the calculations agree with optical Drude peak analysis. The optical conductivity, reflectivity, absorptivity, ELOSS function, dielectric function refractive index and sum-rule are also explored in relation to the photoinduced behaviors of the materials. [ABSTRACT FROM AUTHOR]

This paper presents a simulation of the structural and optoelectronic properties of Scandium Arsenide (ScAs) and Aluminum Arsenide (AlAs) compounds. Theoretical modeling was performed using ab initio first-principles calculations, specifically the density functional theory (DFT), and the Mindlab numerical software. The software used two methods: the full-potential muffin-tin orbital method (FP-LMTO) and the full-potential plane-wave method (FP-LAPW). These two methods are employed to solve the Schrödinger equation. The exchange correlation effects have been computed using two different approximations: the generalized gradient approximation (GGA) and the local density approximation (LDA). Our findings indicate that the zinc blende structure (B3) is the stable phase, while the Wurtzite phase (B4) is metastable for the AlAs compound. On the other hand, the ScAs compound crystallizes in the NaCl phase (B1). The AlAs compounds undergo three phase transitions: B3→B4, B3→B2 and B3→B1. In contrast, ScAs does not undergo any transition. The obtained results for equilibrium energies, lattice parameters and gap energies are in closer agreement with the experimental and theoretical data. The AlAs compound exhibits a semiconducting character, while ScAs exhibits a semi-metallic character. Additionally, the refractive index of these two compounds is similar to that of silicon, which is crucial for their application in photovoltaic cells. [ABSTRACT FROM AUTHOR]

In this paper, we examine the application of density functional theory (DFT) to determine the structural and optoelectronic properties of the tetragonal monochalcogenide TlSe, in order to assess its suitability for use in optoelectronic devices, photovoltaics, etc. These calculations are carried out using the full-potential linearized augmented plane wave (FP-LAPW) method, implemented in Wien2k software. The monochalcogenide compound TlSe adopts a tetragonal structure with I4/mcm space group symmetry (No. 140). We determined the ground-state values by calculating the total energy as a function of volume, relaxing the atomic positions for each volume, in order to minimize both the strength and the c/a ratio. Equilibrium structural parameters are derived from the internal structure parameters by fitting the total energy versus volume results with the Birch-Murnaghan equation of state. We studied the electronic properties using two approaches, GGA and TB-mbj. The latter approach gave an energy gap of 0.49 eV, close to the experimental value, which led us to adopt the TB-mbj approach in calculating optical properties such as the complex dielectric function ε ω , complex refractive index N ω , optical reflectivity R ω , energy loss function L ω , optical absorption α ω and optical conductivity σ ω . [ABSTRACT FROM AUTHOR]

XCoP (XTi, Zr, Hf) half Heusler alloys are investigated through density functional theory in stable non‐magnetic phase. The exchange‐correlation functional Generalized Gradient Approximation (GGA) is used to study these alloys. The equilibrium lattice constants and corresponding ground state energies of the studied alloys are calculated in stable γ‐phase. All these three reported alloys exhibit semiconducting behavior with corresponding bandgap values of 1.40, 1.29, and 1.38 eV for TiCoP, ZrCoP, and HfCoP, respectively. The studied alloys are mechanically stable and ductile in nature. The obtained thermoelectric figure of merit for p‐type TiCoP, ZrCoP and HfCoP are 0.5, 0.6, and 0.7 at 1200 K. Similarly, the figure of merit obtained for n‐type TiCoP, ZrCoP, HfCoP are 0.54, 0.37, and 0.31, respectively, at the same temperature. The investigated favorable transport properties of these alloys show that they are the potential candidates for waste heat energy harvesting application. [ABSTRACT FROM AUTHOR]

In this report, we have investigated the CsMgCl3 compound with the help of the WIEN2K software package. The structural and electronic properties are performed using the full potential augmented plane wave (FP-LAPW) method with the generalised gradient approximation (GGA) approximation as exchange correlation potentials. We used the Birch-Murnaghan equation (BME) to find the structural properties of the material. These include the lattice parameter, the bulk modulus, the first derivative of the bulk modulus, the minimum energy, and the volume. The structural properties match up with the experimental data. Electronic properties in terms of the band structure (BS) and total and partial density of state (T-DOS and P-DOS) profiles of CsMgCl3 using GGA potentials exhibit an indirect wide energy band gap of 5.35 eV. All these properties show that the CsMgCl3 compound is used as a perovskite in solar cells.

Hydrogen is a promising clean energy source to address the energy issue as well as the environmental and health risks of current energy sources. Metal hydrides have demonstrated significant potential for storing hydrogen. The perovskite hydrides AMgH 3 (A = Be, Ca) have demonstrated potential for hydrogen storage applications due to their impressive gravimetric hydrogen density of 8.32 and 4.49 wt% for BeMgH 3 and CaMgH 3 , respectively. The calculated results indicate that AMgH 3 (A = Be, Ca) perovskite hydrides exhibit metallic character. The AMgH 3 (A = Be, Ca) compounds mostly absorb quanta of energy in the IR range, but they also exhibit high absorption in the UV region. The formation enthalpies of these hydrides have been found to be negative, indicating that they are thermodynamically stable. Furthermore, it has been established that these perovskite hydrides are mechanically stable as they fulfil Born stability criteria. [Display omitted] • Hydrogen storage properties of AMgH 3 (A = Be, Ca) are investigated using DFT approach. • AMgH 3 (A = Be, Ca) show metallic character as their energy bandgap value is 0 eV. • They show remarkable gravimetric H-densities of 8.32 and 4.49 wt%. • AMgH 3 (A = Be, Ca) perovskite hydrides exhibit thermodynamic and mechanical stability. [ABSTRACT FROM AUTHOR]

This paper will focus on the comparative study of the structural, electronic, magnetic, optical, and thermoelectric properties of the two Heusler systems Ag2TiGa and Ag2VGa in the inverse L21 Hg2CuTi structure. Using the density functional theory‐based wien2k code, which implements the computational methods used in this study, namely GGA, GGA‐mBJ, GGA + U, and GGA + SOC (spin‐orbit coupling). The band structures show that all two structures studied are metallic. The spin density of states of Ag2VGa has evident spin splitting near the Fermi level, and the total magnetic moment of the Ag2VGa structure is 2.19 μB, which indicates that Ag2VGa is magnetic. The full‐Heusler Ag2VGa material can be used as spintronic materials due to their high spin polarization (about 50%). While Ag2TiGa has low polarization so it is bad electronically, but better thermoelectrically than Ag2VGa. So, the full‐Heusler Ag2TiGa material may also be considered as a potential candidate for thermoelectric applications at room temperature. Studies of the two new Heusler alloys may provide a theoretical reference for subsequent theoretical research and experimental synthesis of Ag‐based Heusler alloys. [ABSTRACT FROM AUTHOR]

In this report, we have investigated the CsMgCl3 compound with the help of the WIEN2K software package. The structural and electronic properties are performed using the full potential augmented plane wave (FP-LAPW) method with the generalised gradient approximation (GGA) approximation as exchange correlation potentials. We used the Birch-Murnaghan equation (BME) to find the structural properties of the material. These include the lattice parameter, the bulk modulus, the first derivative of the bulk modulus, the minimum energy, and the volume. The structural properties match up with the experimental data. Electronic properties in terms of the band structure (BS) and total and partial density of state (T-DOS and P-DOS) profiles of CsMgCl3 using GGA potentials exhibit an indirect wide energy band gap of 5.35 eV. All these properties show that the CsMgCl compound is used as a perovskite in solar cells. [ABSTRACT FROM AUTHOR]

In this study, Tin monosulfide SnS semiconductor absorbers was deposited by chemical spray pyrolysis route on the glass substrate. We examined the impact of substrate temperature on the structural, morphological, linear optical and electrical characteristics of SnS absorber at many substrate temperatures such as 50 °C, 375 °C and 400 °C. The SnS films have been analysed by diverse techniques like X-ray diffraction, Raman spectroscopy, Scanning electron microscopy and UV-Vis spectrophotometer. The X-ray diffraction (XRD) spectra revealed that the SnS crystallize in the orthorhombic crystal system with the apparition of the preferential crystallographic direction oriented along (111) planes. The SEM micrographs indicate a great uniformity and granular morphological surface of SnS films. Linear optical constants such as energy gap (Eg), coefficient of extinction (k), index of refraction (n), optical conductivity (σopt), as well as the electrical properties confirm the suitable application of SnS thin films as absorber layer in the optoelectronic device applications. Additionally, we have applied the density functional theory DFT and GGA generalized gradient approximation to study the electronic characteristics; as a result of the electronic band structure the SnS absorber has a suitable energy gap. [ABSTRACT FROM AUTHOR]

Two-dimensional monolayers such as scandium oxyhalides are future compounds for prospective optoelectronics, quantum information, and quantum technologies. These two-dimensional materials have attracted much attention for fundamental and applied research due to their outstanding electronic and optical properties. In this framework, we investigate the electronic and optical properties of two-dimensional ScOX (F, Cl, Br) compounds scandium-based materials employing density functional theory calculations. Our two-dimensional single-layer structures are dynamically stable, as evidenced by the phonon dispersion curves, which showed no unstable phonon modes. The TDOSs and BS calculations show that these 2D sheets are wide-band-gap semiconductors. Our spin-up and spin-down computations demonstrate that our monolayers are non-magnetic compounds. The imaginary part of the dielectric function of these two-dimensional materials disappears at around 30.00 eV, which is the energy dissipation function. Our compounds appear transparent once the incident light’s frequency surpasses the plasma frequency (30.00 eV). The importance of absorption coefficient and gap energy suggests that these materials will be an effective compounds for optoelectronic applications.

The structural and electronic characteristics of Cs2InSbCl6 were investigated using first principle density functional theory (DFT) within local density approximation (LDA) and generalized gradient approximation (GGA) as implemented in the Quantum ESPRESSO package. A supercell with 40 atoms was used in carrying out the calculations, using the optimized lattice parameters of the Cs2InSbCl6 (a = b = c =11.342 Ǻ). The findings revealed that Cs2InSbCl6 is a direct band gap material with gaps of 0.74 eV and 0.99 eV for LDA/PZ and GGA/PBE respectively, in which the GGA/PBE gap shows consistency within the literature range. The calculated densities of states highlight the contributions of the constituent atoms within the valence and the conduction bands.

This study delves into the realm of photocatalysis, seeking to enhance our comprehension by conducting a thorough examination of the electronic structure, structural geometry, and optical properties exhibited by a selection of silver-based compounds. The materials under scrutiny in this investigation include Ag3PO4, Ag2CO3, and Ag3VO4. The investigation commenced with an analysis of five DFT functionals - GGA with PBE, GGA with RPBE, GGA with PBEsol, GGA with PW91, and GGA with WC–to preliminarily evaluate the electronic band structure and structural geometry of these predicted crystals. The principal aim revolved around the elucidation of the band structures characterizing these selected crystalline materials, employing a suite of five distinct Generalized Gradient Approximation (GGA) functionals, as previously elucidated. Notably, the band gap value determined for Ag2CO3 was established at 0.485 eV when employing the GGA-PBE functional, a result that exhibited an exceptional proximity to the reference value of 0.470 eV. As a corollary, the GGA-PBE method emerged as the preeminent and most precise computational technique among those considered for the examination of these specific compounds. Secondly, the Density of States (DOS) and Partial Density of States (PDOS), evaluated for emphasizing the atomic orbital contributions. Furthermore, six optical properties - absorption, reflection, refractive index, conductivity, dielectric function, and loss function - were dissected to offer deeper optical insights with comparative exploration. Last, crystals' mobility by calculating the effective mass of electrons and holes, as well as the reduced effective electron mass examined for predicting electronic transition to conveying photo catalytic behavior of crystals. However, the band gap of Ag2CO3 is much lower than other crystals (Ag3PO4, Ag3VO4 (Tetragonal) and Ag3VO4) even it is similar trend for effective masses for electrons (0.4174) and holes (0.85985) as well as reduced effective masses (0.8112). However, Ag2CO3 is more effective photo catalytic agent, meaning carbonate (--CO3) group acts more convenient with silver metal as photo catalytic activities.

Cu-based chalcogenide materials have attracted a great deal of attention due to their promising optoelectronic properties. The density functional theory (DFT) framework is used in order to estimate the optical and electronic properties of XCu2GeQ4 (X = Ba, Sr and Q = S, Se). We report the optical and electronic properties of Cu-based chalcogenides in this study, which have narrow and direct bandgap materials. The calculated energy bandgap of quaternary chalcogenide materials decreases in the following sequence: SrCu2GeS4 (0.697 eV), BaCu2GeS4 (0.667 eV), BaCu2GeSe4 (0.378 eV), and SrCu2GeSe4 (0.195 eV). This reduction in energy bandgaps shows significant effect of changing dopants on electronic and consequently optical properties of XCu2GeQ4 (X = Ba, Sr and Q = S, Se). The optical characteristics of these materials are investigated in order to explore their potential for optoelectronic applications. However, other materials are emerging as contenders for solar cells, which operate from UV to infrared regions. Initially in infrared region, we can note a redshift in the maximum absorption of incident photons from ε 2 (ω) plots in the following sequence: BaCu2GeS4 (1.52 eV), SrCu2GeS4 (1.50 eV), BaCu2GeSe4 (1.30 eV), and SrCu2GeSe4 (0.93 eV). The approximated values of reflectivity, R(ω) are plotted against incident photon energy from 0 to14 eV. Thus, the reflectivity is approximately below 50% before E ≈ 12.0 eV and then increased to 70% reflection at ~ 13.0 eV. Based on calculated thermoelectric properties, these chalcogenides are promising thermoelectric materials. The ZT values of XCu2GeQ4 (X = Ba, Sr and Q = S, Se) decreased in the following sequence: SrCu2GeSe4 (2.6), BaCu2GeSe4 (1.85), SrCu2GeS4 (1.01) and BaCu2GeS4 (0.94). Hence, we believe our findings propose promising materials for anti-reflecting coating layers in optoelectronic technology. [ABSTRACT FROM AUTHOR]

We are studied the electronic and magnetic properties of the A-site ordered perovskite CaCo3V4O12 within the density-functional theory using the generalized gradient approximation (GGA) with the consideration of strong Coulomb correlations (GGA + U) in the framework of the fully relativistic spinpolarized Dirac linear muffin-tin orbital method of band-structure calculation. The x-ray absorption spectra and x-ray magnetic circular dichroism at the Ca, Co, and V K-edges are investigated theoretically. The effect of the electric quadrupole E2 transitions and magnetic dipole M1 transitions are analysed. The calculated results are in good agreement with experimental data. [ABSTRACT FROM AUTHOR]

MgF2 is a compound that is transparent to the full spectrum from UV to IR and is a good candidate for UV applications. Structural, optical, electronic and elastic properties of MgF2 compounds in the three phases in which our materials may crystallize have been studied using the linearized full potential self-consistent plane wave (FLAPW) method with Wu-Cohen generalized gradient approximation (WC-GGA) and modified Becke–Johnson potentials. The most remarkable is the similarity between the properties of the three phases at all levels (gaps, optical constants). A comparison of our outcomes with the literature indicates great agreement. [ABSTRACT FROM AUTHOR]

Our TiO2 thin films were elaborated using spray pyrolysis technique. The spray solutions were prepared by two titanium precursors: titanium (IV) propoxide and titanium chloride. The elaborated thin films were analyzed with different characterization techniques such as X‐ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM), and UV–visible spectroscopy. These characterizations showed that the change of precursors from titanium chloride to titanium propoxide has a significant impact on all TiO2 properties. The structural characterizations showed the formation of anatase TiO2 and the crystallization improvement when the precursor changed from titanium chloride to titanium (IV) propoxide, which proves the superiority of our TiO2 thin layers made without any type of annealing in comparison with other previous studies. The SEM images showed an improvement of the surface quality of the TiO2 thin layers with the change of TiO2 precursors' solution. The obtained optical properties confirmed the semiconducting properties of TiO2 prepared by titanium propoxide with a large band gap equal to 3.28 eV and shifted to 3.18 eV. The refractive index increases from ~1.75 to ~2.14, while the porosity decreases. To confirm the experimental results, the Wien2K code, founded on the full‐potential linearized augmented plane wave (FP‐LAPW), has been used. The theoretical study has been done by applying the generalized gradient approximation (GGA), the modified Beck‐Johnson (MBJ) exchange potential, and the local spin density approximation + Hubbard's parameter U (LSDA + U). The theoretical results varied with the variation of approximations. The obtained properties were improved with LSDA + U and acquired the real values of Eg, n, and k for anatase TiO2 (like Eg = 3.214 eV). The obtained experimental and theoretical results could be considered superposable or better than other ones recently published. [ABSTRACT FROM AUTHOR]

The half-metallic calculations of new variant perovskites Li2CrO6 and Li2CuO6 were carried out by using WIEN2k computational code. First, the ferromagnetic (FM) and non-magnetic (NM) phases were compared, and FM phases were obtained energetically more stable. The equilibrium lattice constants were obtained as 7.63 Å and 7.66 Å for Li2CrO6 and Li2CuO6, respectively. Second, the electronic calculations were performed, and the semiconduction properties were seen in spin-up states while spin-down states showed metallic nature. The band gaps were obtained as 1.806 eV and 1.177 eV for Li2CrO6 and Li2CuO6, respectively. Since variant perovskites Li2CrO6 and Li2CuO6 showed 100% spin polarizations, these were obtained as true half-metallic ferromagnetic materials. Then the total magnetic moments were obtained as 4.00 μB/f.u., 5.00 μB/f.u. When both the electronic and magnetic properties of the compounds are examined, the variant perovskites Li2CrO6 and Li2CuO6 are suitable materials for spintronics applications. [ABSTRACT FROM AUTHOR]

Theoretical studies of the role of exchange correlation effects in the prediction of the half-metallic properties of ferrimagnetic Mn2VAl and Mn2VSi Heusler alloys, which are of interest in spintronics, are presented. Electronic, magnetic, and structural properties are studied within the framework of density functional theory. It is shown that the correction for additional correlation effects makes it possible to reveal two states, which are close to each other in energy, but have different magnetic moments. The state with a low magnetization demonstrates a half-metallic character with 100% spin polarization, whereas the state with a high magnetization has a metallic character. [ABSTRACT FROM AUTHOR]

We present the use of gentamicin (GENTA) and sulfamethoxazole (SULFA) for carbon steel corrosion protection in HCl solutions using weight loss, electrochemical impedance spectroscopy, potentiodynamic polarization techniques, molecular dynamic simulations plane-wave density functional theory (PWDFT) and the generalized gradient approximation, (GGA). The surface morphologies were examined using scanning electron microscopy (SEM). The potentiodynamic polarization test showed that GENTA and SULFA are mixed-type inhibitors with maximum achievable inhibition efficiency of 90% and 80%, respectively at 500 ppm. SEM analysis further confirmed the inhibitory action of GENTA and SULFA on carbon steel. Molecular simulations reveal two stable adsorption configurations on the Fe (110) surface for GENTA and SULFA which were identified after geometry optimization using PWDFT and the GGA. The presence of the delocalized п-electrons of the aromatic rings provided extra stability to the configurations with flat adsorption orientations on the Fe (100) surface. The inhibitor adsorption energies and electronic properties correlate well with the experimental results. [ABSTRACT FROM AUTHOR]

In this study we have investigated the robust phase stability, elasto-mechanical, thermophysical and magnetic response of KVSb half Heusler compound by implementing density functional theory (DFT) models in WIEN2k simulation package. The dynamic phase stability is computed in phase type I, II & III phase configurations by optimising their energy. It is observed that given compound is more stable in spin-polarized state of phase type-III. To explore the electronic band structure, we apply the generalised gradient approximation along with Hubbard potential U. The electronic band profile of the Heusler alloy display a half-metallic nature. Moreover, the calculated second-order elastic parameters divulge the brittle nature. To understand the thermodynamical and thermoelectric stability of the alloy at various temperature and pressures ranges Quasi-Harmonic Debye model is executed successfully. The computed value of magnetic moment (MM) found in good agreement with Slater-Pauling rule. Our findings confirms that the predicted half Heusler alloy can be used in various spintronics and thermoelectric applications. [ABSTRACT FROM AUTHOR]

Formation of transport vesicles requires the coordinate activity of the coating machinery that selects cargo into the nascent vesicle and the membrane bending machinery that imparts curvature to the forming bud. Vesicle coating at the trans -Golgi Network (TGN) involves AP1, GGA2 and clathrin, which are recruited to membranes by activated ARF GTPases. The ARF activation at the TGN is mediated by the BIG1 and BIG2 guanine nucleotide exchange factors (GEFs). Membrane deformation at the TGN has been shown to be mediated by lipid flippases, including ATP8A1, that moves phospholipids from the inner to the outer leaflet of the TGN membrane. We probed a possible coupling between the coating and deformation machineries by testing for an interaction between BIG1, BIG2 and ATP8A1, and by assessing whether such an interaction may influence coating efficiency. Herein, we document that BIG1 and BIG2 co-localize with ATP8A1 in both, static and highly mobile TGN elements, and that BIG1 and BIG2 bind ATP8A1. We show that the interaction involves the catalytic Sec7 domain of the GEFs and the cytosolic C -terminal tail of ATP8A1. Moreover, we report that the expression of ATP8A1, but not ATP8A1 lacking the GEF-binding cytosolic tail, increases the generation of activated ARFs at the TGN and increases the selective recruitment of AP1, GGA2 and clathrin to TGN membranes. This occurs without increasing BIG1 or BIG2 levels at the TGN, suggesting that the binding of the ATP8A1 flippase tail to the Sec7 domain of BIG1/BIG2 increases their catalytic activity. Our results support a model in which a flippase component of the deformation machinery impacts the activity of the GEF component of the coating machinery. [Display omitted] • The lipid flippase ATP8A1 interacts with the Guanine Nucleotide Exchange Factors BIG1/BIG2 at the trans-Golgi network (TGN) in mammalian cells. • ATP8A1 and BIG1/BIG2 interaction stimulates activated ARFs at the TGN, recruiting AP1, GGA2, and clathrin. • ATP8A1 co-localizes with BIG1/BIG2 in static and mobile TGN elements, linking membrane deformation with coating processes. [ABSTRACT FROM AUTHOR]

The influence of the exchange-correlation functional on the crystal fundamental property calculation is shown. CrGeTe3, compound with transition metals, was used for the simulation of structural and electronic properties. The calculations were carried out using such functional classes as LDA and GGA. It has been shown that LDA exhibits 0.4 % and 5.2 % overestimations of the lattice constants for a and c, respectively. GGA (OR) overestimates a by 0.58 % and underestimates c by 4 %. The influence of the Hubbard correction on the band gap was also investigated. If Ueff is applied to the d-electrons, then the band gap will decrease. This is due to the hybridization of the p-electrons of the chalcogen and the d-electrons of the transition metal. Thus, GGA demonstrates better agreement with the experiment. The convergence of the calculation of the total energy with a change in the k-points and the cutoff energy were also investigated.

The changes in the magnetic and half-metallic characters of the structures formed by the doping of Ag, Cd, Y, Zr, and Nb atoms at the ratios of x = 0.25 and 0.125 to WSn alloy were investigated. While the spin-up states of all alloys showed metallic character, energy band gaps were observed in the spin-down states, except YSn alloy. Of the 10 structures, 84.10% spin polarization was obtained only in the Zr0.25W0.75Sn alloy, and the spin polarizations were 100% in all remaining alloys. Band calculations were made with both GGA and GGA + mBJ methods. When the GGA + mBJ method was used, an increase in band gaps was observed in proportion to the increase in Fermi energy levels. In addition, the obtained 3, 4, 5, 6, 7 μB/f.u. magnetic moments for M0.25(M = Ag, Cd, Y, Zr, Nb)W0.75Sn alloys, respectively, and the calculated magnetic moment per unit formula of 5.5, 6, 6.5, 7, 7.5 μB/f.u. for M0.125(M = Ag, Cd, Y, Zr)W0.875Sn alloys support their fields that can be used in spintronic applications. The magnetic moment values obtained with GGA-U (U = 1, 2, 3, 4 eV) calculations showed that while the magnetic moment values of Zr0.25W0.75Sn and Nb0.25W0.75Sn alloys were preserved, they directly increased the magnetic moments of some alloys. These high ratios of polarization, band gaps, and magnetic moments make all alloys ideal materials for use in spintronic applications. [ABSTRACT FROM AUTHOR]

Summary: The electronic, optical, magnetic, and thermoelectrical properties of both, the monoclinic (α‐form) and the orthorhombic (β‐form) phases of sodium manganese (II) arsenate NaMnAsO4 cluster are investigated comprehensively by the first‐principle calculations based on the Density Functional Theory. The full‐potential linearized augmented plane waves method within the generalized gradient approximation (GGA) and GGA + U approaches have been performed by the Wien2k software. Thermodynamic stability is confirmed by means of formation energy (ΔHf). The spin‐polarization is included in the calculations to study the electronic and magnetic properties. The indirect bandgaps are observed for the monoclinic phase, then the direct bandgaps are reported at Γ‐symmetry point for the orthorhombic phase. The density of state, besides the band structure calculation, revealed that the studied material can be identified as a ferromagnetic semiconductor at low temperature with an optical bandgap energy of 1.35 and 0.83 eV for monoclinic and orthorhombic phases with GGA approach, as well as 1.27 and 1.59 eV with GGA + U approach, respectively. The refractive index range is 1.5 to 2.4 along with a wide absorption band in the UV region, which makes this material outstanding for optoelectronic devices. The thermoelectric properties for both structures have also been investigated using the BoltzTraP package. The obtained electrical conductivity, as well as the figure of merit, are found to be important for thermoelectrical devices. This suggests that NaMnAsO4 could pave the way to further experimental research on optoelectronic‐thermoelectric applications. [ABSTRACT FROM AUTHOR]

Background: Familial juvenile hyperuricemic nephropathy (FJHN) is an autosomal dominant disorder caused by mutations in UMOD. Here we studied effects of genetic expression and pharmacological induction of Hsp70 on the UMOD mutants C112Y and C217G. Methods: We expressed wild type (WT), C112Y and C217G in HEK293 cells and studied their maturation and cellular damage using western blot and flow cytometry. Results: Expression of C112Y or C217G increased pro-apoptotic proteins, decreased anti-apoptotic proteins, and induced cellular apoptosis as examined by annexin V staining and flow cytometry. Overexpression of Hsp70 or administration of an Hsp70 inducer geranylgeranylacetone (GGA) promoted maturation of the mutant proteins, increased their secreted forms, normalized the levels of pro- and anti-apoptotic proteins and suppressed apoptosis. Conclusion: These findings indicated that Hsp70 enhanced maturation of C112Y and C217G and reduced cellular apoptosis, suggesting that Hsp70 induction might be of a therapeutic value for treatment of FJHN. [ABSTRACT FROM AUTHOR]

Solid-state physics is the study of the fundamental properties of solid, crystalline or amorphous materials, energy bands (band structures or electronic band structures) of solids, it explains the range of energy levels that electrons may have inside it, and the range of energy levels that they may not have. In general, these electrons have the possibility to take that energy values within certain ranges, which are separated by forbidden energy bands (named band gaps). This approach leads to the discussion of band theory. Band theory derives these bands and band gaps by studying the authorized quantum mechanical wave functions for an electron in a large, periodic lattice of atoms or molecules. The band theory has been successfully utilized to describe many physical properties of solids and forms the basis of comprehension of all solid-state devices (transistors, diodes, solar cells, etc.). In this work, the electronic proprieties (band structures, partial and total density of states (DOS), charge density) of α-Al2O3 are calculated using ADF-BAND program. The calculations are based on the density functional theory (DFT), pseudopotential approximation and Slater Type Orbital (STO) as basic functions, with local density approximation (LDA) and generalized gradient approximation (GGA). α-Al2O3 is a high-k dielectric and has excellent properties (dielectric constant k ≈ 10 and direct band gap Eg ≈ 8.8 eV). Al2O3, HfO2 and ZrO2 are the promising high-k dielectric candidates to replace SiO2 as the gate dielectric material in MOS transistors. [ABSTRACT FROM AUTHOR]

We present a theoretical comprehensive study which predicts and examines the outcomes of the structural, elastic, electronic, and optical properties of berylliumbased fluoroperovskite BeMF3 (M = Ti and V) compounds which was performed based on DFT (Density Functional Theory). The theoretical computation was done through the simulation package of WIEN2k, in which the implemented method of Full-Potential Linearized Augmented Plane Wave (FP-LAPW) was used. For the treatment of exchange correlation potential, the Generalized Gradient Approximation (GGA) was used for structural and elastic properties while the Modified Becke-Johnson (mBJ) exchange potential was used for a better understanding of the electronic and optical properties. Structural optimization was done with the Birch-Murnaghan equation of state, for the outcomes of fundamental optimized lattice parameters. The optimized 4.0833 Å and 4.0112 Å lattice constants were found for the BeTiF3 and BeVF3, respectively, and we found that both these compounds were structurally stable. For the computation of the elastic constants (ECs) of these crystals the IRelast package was used. Elastically these compounds were found to be mechanically stable because they satisfy the stability criteria, and are anisotropic and ductile in nature. Both the compounds of interest are metallic in nature and have overlapping valence and conduction bands. The TDOS and PDOS (total and partial density of state) plots were used to infer the relevance of the states contributed by each constituent element to the valence and conduction bands. Important optical properties, namely the dielectric function ε(ω), optical conductivity σ(ω), reflectivity R(ω), refractive index η(ω), and extinction coefficient k(ω) were examined and evaluated in a wide energy range (0-40 eV). Both the compounds were found to possess high optical conductivity in the low energy range, and because of these properties both the materials can be deemed to be likely to be of value in many modern electronic devices. To the best of our knowledge, this is the first precise theoretical insight into the some of the physical properties of BeMF3 (M = Ti and V) compounds. These properties are still to be verified experimentally. [ABSTRACT FROM AUTHOR]

In Internet of Things (IoT) business applications, healthcare records and medical web service management have emerging technologies tremendous amount of data in daily transactions. The cloud service providers have attracted the attention of a huge number of user requests based on different Quality of Service (QoS) factors. The data gained researchers attention to predict user behavior through the production of IoT applications. Artificial Intelligence (AI)-based techniques have a great impact on analyzing and detection of web service segmentation and user behavior in selecting and allocating online services and online stores with wireless communications and smart devices. This research improves the Redundancy, Frequency, and Maintenance value (RFM) model to evaluate healthcare records using a hybrid Grouping Genetic Algorithm (GGA) and Density-based Spatial Clustering of Applications with Noise (DBSCAN) algorithms. In this hybrid method, using the GGA algorithm, the features selection is applied to find the optimal features for healthcare records of customer segmentation. After that, by applying the RFM model on the data output of the genetic algorithm, the data are clustered. Finally, by applying the DBSCAN algorithm, the most suitable case for clustering will be selected. The simulation results show that the accuracy of the genetic algorithm is 97% and the final clustering accuracy is 92%. [ABSTRACT FROM AUTHOR]

In order to probe the bandgap engineering to tune optical properties in YAuPb1−xSix (x = 0, 0.25, 0.50, 0.75 and 1) alloys, we used all-electron full-potential linearized augmented plane wave (FP-LAPW+lo) method within the framework of the density functional theory. The optimized structural parameters were in good agreement with other theoretical and experimental results. The calculated results of elastic constant satisfy the condition for mechanical stability at each composition for cubic symmetry. In addition, the study of elastic parameters is summarized for the calculation bulk modulus, Young's modulus, shear modulus, Kleinman parameters, Poisson's ratio and Lame's co-efficient. To predict the brittle (ductile) nature of this composition, the Cauchy pressure, Poisson's ratio, and B/G ratio were also calculated. Using modified Becke and Johnson GGA, the bandgap values of each composition were computed precisely. Further, it was observed that for 0.25 < x < 0.75, the bandgap structure revealed a direct bandgap configuration. In order to analyze the electronic structure of each composition, the total and partial densities of states have been investigated in detail. Furthermore, the investigation of optical parameters in terms of dielectric functions revealed the potential of these alloys for optoelectronic devices. [ABSTRACT FROM AUTHOR]

The density functional theory (DFT) is used to study the structural, electronic, magnetic properties of Heusler Alloy compounds PdCoMnAl. The calculations are performed via FP-LAPW computational approaches as part of the generalized gradient approximation GGA and modified Becke--Johnson TB-mBJ for exchange-correlation potential. The prediction of the structure of the energy bands and of the densities of states shows a strong hybridization between the states d of the atoms of the transition metals of high valence (Pd) and the states d of the atoms of the transition metal of low valence (Mn) and (Co), which generates a half-metallic gap. In addition, the densities of total and partial states (PDOS) and the results of magnetic spin moments reveal that this compound is stable and ideal half-metallic ferromagnetic. The effects of the unit cell volume on the half-metallic and magnetic properties are crucial. It is interesting to note that our results of the total magnetic moment for PdCoMnAl equal to 5 µB per unit cell, nicely follow the rule µtot = Zt-18. [ABSTRACT FROM AUTHOR]

By employing the first principles method within the generalized gradient approximation for the exchange and correlation potential, the electronic, optical and magnetic properties of pure and Fe-doped zinc-blende ZnSe are investigated. According to the obtained band structure, density of state and optical spectrum the electronic origin of the maxima in the optical spectrum has been observed. The optical spectrum peak is generated mainly from the charge transfer between the Se(4 p) and Zn(3 p) states. Our results reveal that the strong spin polarization of the 3 d states of the Fe atoms is the origin of antiferromagnetism in Zn 1 − x Fe x Se. A decrease in the concentration of iron atoms in the supercell does not affect the stability of the AFM phase. [ABSTRACT FROM AUTHOR]

The local lattice distortion (LLD) effects in the disordered alloys with the large atomic-size misfit between the constituent elements are well known to be essential for reproducing theoretically the observed phase diagrams including order-disorder critical temperatures, although the theoretical approach from first principles remains a long-standing problem. We propose the Kanzaki model combined with the full potential (FP) Korringa-Kohn-Rostoker (KKR) Green's function method, as an approximation for the direct FPKKR calculations, which is based on the harmonic approximation of the atomic displacements and enables us to study the long-ranged LLD effects in the disordered alloys. We first show that the present Kanzaki model may reproduce very accurately the LLD energies obtained by the direct FPKKR calculations with the restriction on the displacement of only the 1st-nearest neighboring atoms around a single impurity X in Al, although the discrepancy increases with the atomic-size misfit between Al and X atoms. Second we clarify the fundamental features of the LLD energies (over -10000 atoms) around a single impurity X (= H-Sn) in Al, corresponding to the 1-body part in our real space cluster expansion for the LLD energy in the Al-rich AlX disordered alloy; the 1-body LLD energy becomes larger and more long-ranged with the atomic-size misfit between Al and X elements and also with the sp-d interaction of Al-X (X = d element). [ABSTRACT FROM AUTHOR]

[Display omitted] • First principle investigations of OsS 2 in pyrite type structure. • The semiconducting nature with a narrow band gap is expected. • The doping of Os site with Fe and Ru improves the band gap. • Enhancement of optical properties like absorption coefficient, reflectivity, refractive index, and optical conductivity when doped.. In the present manuscript, we report a systematic investigation of the structural, electronic, and optical properties including the elastic behaviour of erlichmanite (OsS 2), using FP-LAPW method. The effect of exchange correlation functional when treated with GGA, this ductile semiconductor shows an electronic band gap of 0.34 eV that has been enhanced to 0.75 eV when mBJ potential is employed. The band gap of OsS 2 further widens when Os site is doped with Fe/Ru with its highest value of 1.83 eV when 75 % of Os is replaced with Fe. The addition of dopant also improves the refractive index of the sample with highest amplitude when 75 % Fe doping and the optical absorption coefficient reaches its highest limit of 8.7 × 105 cm−1 and 9.1 × 106 cm−1 in the visible energy range for 75 % Fe and Ru doping, respectively. [ABSTRACT FROM AUTHOR]

Two-dimensional monolayers such as scandium oxyhalides are future compounds for prospective optoelectronics, quantum information, and quantum technologies. These two-dimensional materials have attracted much attention for fundamental and applied research due to their outstanding electronic and optical properties. In this framework, we investigate the electronic and optical properties of two-dimensional ScOX (F, Cl, Br) compounds scandium-based materials employing density functional theory calculations. Our two-dimensional single-layer structures are dynamically stable, as evidenced by the phonon dispersion curves, which showed no unstable phonon modes. The TDOSs and BS calculations show that these 2D sheets are wide-band-gap semiconductors. Our spin-up and spin-down computations demonstrate that our monolayers are non-magnetic compounds. The imaginary part of the dielectric function of these two-dimensional materials disappears at around 30.00 eV, which is the energy dissipation function. Our compounds appear transparent once the incident light's frequency surpasses the plasma frequency (30.00 eV). The importance of absorption coefficient and gap energy suggests that these materials will be an effective compounds for optoelectronic applications. • Electronic and optical properties of ScOX (F, Cl, Br) two-dimensional scandium based-material are investigated. • Our 2D single-layer structures are dynamically stable. • The TDOSs and BS calculations show that these 2D sheets are wide-band-gap semiconductors. • Our spin-up and spin-down computations demonstrate that our monolayers are non-magnetic compounds. • Our compounds appear transparent once the incident light's frequency surpasses the plasma frequency (30.00 eV). [ABSTRACT FROM AUTHOR]

Methylammonium Lead Iodide (MAPbI 3) is bellwether in the field of photovoltaics due to its remarkable optoelectronic properties. However, the instability of MAPbI 3 hinders its commercial scale applications. To address this issue, we have utilized the method of compositional engineering by doping A-site of MAPbI 3 with alkali metals (Na, K, Cs) availing the first principle study within the framework of density functional theory. To realize the band structure, geometry is initially optimized using GGA-PBE, GGA-PBESOL and GGA-PW91 exchange correlation functionals and then GGA + SOC technique is applied to draw the comparison for better insight of the electronic structure. Later we explored the structural, electronic, optical, elastic, and thermodynamic properties of alkali doped MAPbI 3. The results manifest improvement in the phase stability, thermodynamic stability and optical absorption of MAPbI 3 after being doped with Na, K and Cs. These properties can provide research ideas for ensuing research in A-site doped studies of MAPbI 3. [ABSTRACT FROM AUTHOR]

• Heusler alloys Fe 2 CoS and Ni 2 CoS are hypothetically predicted using Ab-initio calculations. • These alloys have a bandgap in the majority state and metallic behavior in the minority state. • The Fe 2 CoS and Ni 2 CoS alloys exhibit 100 % spin polarisation at the Fermi level. • The thermoelectric properties are also calculated and discussed for the hypothetically predicted compounds. The electronic structure, thermoelectric and magnetic properties of full heusler alloys Fe 2 CoS and Ni 2 CoS are hypothetically predicted using Ab-initio calculations. The well-known FP-LAPW is used in the computations. The GGA-PBE functional is used to address exchange-correlations. These alloys have a bandgap in the majority state and metallic behavior in the minority state, which indicates that they are half-metallic ferromagnets. According to the electronic calculations, these alloys have a bandgap in the majority state and are definitely half-metallic ferromagnets. The bandgap findings match the results of the DOS. The magnetic moments of the Fe 2 CoS and Ni 2 CoS alloys are computed, indicating half metallicity and strong spin polarisation for these full heusler alloys. The Fe 2 CoS and Ni 2 CoS alloys exhibit 100 % spin polarisation at the Fermi level and a half-metallic nature for lattice parameters ranging from 9.730 Å to 10.500 Å and 9.319 Å to 10.060 Å respectively. The thermoelectric properties are also calculated and discussed for the hypothetically predicted compounds using semi-classical Boltzmann transport theory. All these alloys may have potential applications in magnetic devices. [ABSTRACT FROM AUTHOR]

• YFeO 3 have been studied with GGA and GGA+U reveal a semi-conductor and an Antiferromagnetic type-G behavior. • Magnetic anisotropy results for both approximations show that easy axis magnetization for YFeO 3 is along the c-axis. • Evaluation of the electric polarization and the magnetic transition temperature of the orthorhombic YFeO 3 has done. In this study, we have thoroughly investigated the electronic, magnetic, and electrical properties of yttrium orthoferrite using density functional theory (DFT) within the generalized gradient approximation (GGA) and the (GGA + U) approach, which incorporates the Hubbard term (U). Both approximations consistently reveal a semiconductor behavior and an antiferromagnetic behavior of type-G between the iron (Fe) ions. To delve deeper into the magnetic interactions within YFeO 3 , we have proposed a physical model. This model allows us to calculate the magnetic exchange coupling and magnetic anisotropy parameters through DFT calculations. Additionally, we have conducted computations to determine the electric polarization. Our results have shown that the electric polarization in YFeO 3 is exclusively derived from electronic polarization. We have also explored the relationship between the direction of electric polarization and the easy-axis magnetization. In our investigation, we found that both the electric polarization and easy-axis magnetization align along the c-axis in both approximations. Furthermore, we have examined the influence of the Hubbard term on the direction of polarization. To assess the magnetic temperature transition, we employed Monte Carlo simulations using the Ising model. The critical temperature, denoted as T N , obtained with the GGA approximation is found to be 726.66 K. Remarkably, this value closely matches the experimental critical temperature when compared to the critical temperature obtained with the GGA + U approximation. [ABSTRACT FROM AUTHOR]

This study delves into the realm of photocatalysis, seeking to enhance our comprehension by conducting a thorough examination of the electronic structure, structural geometry, and optical properties exhibited by a selection of silver-based compounds. The materials under scrutiny in this investigation include Ag 3 PO 4 , Ag 2 CO 3 , and Ag 3 VO 4 . The investigation commenced with an analysis of five DFT functionals - GGA with PBE, GGA with RPBE, GGA with PBEsol, GGA with PW 91 , and GGA with WC-to preliminarily evaluate the electronic band structure and structural geometry of these predicted crystals. The principal aim revolved around the elucidation of the band structures characterizing these selected crystalline materials, employing a suite of five distinct Generalized Gradient Approximation (GGA) functionals, as previously elucidated. Notably, the band gap value determined for Ag 2 CO 3 was established at 0.485 eV when employing the GGA-PBE functional, a result that exhibited an exceptional proximity to the reference value of 0.470 eV. As a corollary, the GGA-PBE method emerged as the preeminent and most precise computational technique among those considered for the examination of these specific compounds. Secondly, the Density of States (DOS) and Partial Density of States (PDOS), evaluated for emphasizing the atomic orbital contributions. Furthermore, six optical properties - absorption, reflection, refractive index, conductivity, dielectric function, and loss function - were dissected to offer deeper optical insights with comparative exploration. Last, crystals' mobility by calculating the effective mass of electrons and holes, as well as the reduced effective electron mass examined for predicting electronic transition to conveying photo catalytic behavior of crystals. However, the band gap of Ag 2 CO 3 is much lower than other crystals (Ag 3 PO 4, Ag 3 VO 4 (Tetragonal) and Ag 3 VO 4 ) even it is similar trend for effective masses for electrons (0.4174) and holes (0.85985) as well as reduced effective masses (0.8112). However, Ag 2 CO 3 is more effective photo catalytic agent, meaning carbonate ( -- CO 3 ) group acts more convenient with silver metal as photo catalytic activities., Competing Interests: The authors declare that they have no conflict of interest. All authors gave final approval for publication., (© 2023 The Authors. Published by Elsevier Ltd.)

Magnetic and photoluminescence properties of pure BaTiO 3 and doped BaTiO 3 : Mn compounds were studied experimentally and theoretically. The broad band of high intensity observed in the photoluminescence spectrum covers the visible region (400–650 nm). This maximum coincides with the emission lines due to the 1 T4--- 6 A1 interatomic optical transition of the Mn ion and dramatically increases the photoluminescence intensity over a large region due to the absorbed photon energy. Results from the Color Calculator CRI show that this combination is suitable for display (and lighting) and white light emitting diode applications. Optical and magnetic properties of pure and doped BaTiO 3 :Mn compounds studied based on a larger supercell size of 180 atoms from first principle. With the replacement of Mn atoms, the peak of the optical spectrum for the imaginary part of the dielectric function shifts towards lower energies due to the reduction of the band gap. The ferromagnetic phase is stable for the structure regardless of the concentration of Mn atoms. • The aims of this article is to provide useful information on photoluminescence, excitation spectra and DFT calculation of BaTiO3 and BaTiO3:Mn. • A systematic study of CIE chromaticity coordinates showed that this compound is a promising material for white light-emitting diodes. • DFT calculation shows that regardless of manganese concentration ferromagnetic phase is stable. [ABSTRACT FROM AUTHOR]

Idiopathic pulmonary fibrosis (IPF) is a devastating and progressive pulmonary disease which is characterized by epithelial cell damage and extracellular collagen deposition. To date, the therapeutic options for IPF are still very limited, so the relevant mechanisms need to be explored. Heat shock protein 70 (HSP70), which has protective versus antitumor effects on cells under stress, is a member of the heat shock protein family. In the current study, qRT–PCR, western blotting, immunofluorescence staining, and migration assays were used to explore the Epithelial-mesenchymal transition (EMT) process in BEAS-2B cells. Moreover, the role of GGA in the process of pulmonary fibrosis was detected by HE, Masson staining, pulmonary function test and immunohistochemistry in C57BL/6 mice. Our results indicated that GGA, as an inducer of HSP70, enhanced the transformation of BEAS-2B cells from epithelial to mesenchymal cells through the NF-κB/NOX4/ROS (reactive oxygen species) signalling pathway and could significantly reduce apoptosis of BEAS-2B cells induced by TGF-β1(Transforming growth factor β1) in vitro. In vivo studies demonstrated that HSP70-inducing drugs, such as GGA, attenuated pulmonary fibrosis progression induced by bleomycin (BLM). Collectively, these results suggested that overexpression of HSP70 attenuated pulmonary fibrosis induced by BLM in C57BL/6 mice and EMT process induced by TGF-β1 through NF-κB/NOX4/ROS pathway in vitro. Thus, HSP70 might be a potential therapeutic strategy for human lung fibrosis. • GGA improved the mechanical function of BLM-treated mice. • ROS and apoptosis were moderated by GGA and BAY11-7082. • GGA attenuated BLM-induced pulmonary fibrosis via against EMT progress and inhibited the NF-κB/NOX/ROS signalling pathway. [ABSTRACT FROM AUTHOR]

Throughout this work, the structural characteristics are analyzed. Electronic, thermal, and piezo-electric properties of two perovskite-type cubic crystalline structures are presented in BiAlO 3 and BiScO 3 using full potential-linear augmented plane wave (FP-LAPW) method basing on density function theory (DFT). To accurately describe the exchange and correlation potential, the generalized gradient approximation (GGA) and its corresponding GGA-PBE are employed. The characteristics of the actual states that are calculated are, to a large extent, in agreement with observational data. In this work, for several different types of perovskites, BiMO 3 (M = Al, Sc) compounds have indirect-band perovskite. Additionally, the mechanical stability of the mentioned compounds is proven to be substantiated by their elastic characteristics. The various thermal properties by using Debye's quasi-harmonic model to the data collected at various temperatures and pressures are investigated. Finally , the Berry phase approach is used to derive the piezoelectric characteristics of Born and the actual charges. [ABSTRACT FROM AUTHOR]

[Display omitted] • Novel lead-free double perovskites CsInSbAgX 6 (X = Cl, Br and I) are investigate. • The double perovskites are chemically stable and ductile. • The materials exhibit semiconducting behavior. • The materials possess remarkable optical properties suitable for photovoltaics. • The perovskites are promising for thermoelectric applications. In this study, novel lead-free double perovskites CsInSbAgX 6 (X = Cl, Br and I) are proposed and theoretically investigated for the first time for their potential application in optoelectronic and thermoelectric devices. Density Functional Theory was applied to study their physical properties. The results showed that the materials are chemically and mechanically stable as well as ductile. The materials possess indirect (X-L) semiconducting behavior with band gaps: 1.37 eV, 0.86 eV, and 0.46 eV using GGA functional while improved band gaps using hybrid HSE functional were 1.44 eV, 0.95 eV, and 0.54 eV, for the respective compounds. Moreover, the compounds are observed to have high absorption and low reflectivity in UV region while CsInSbAgI 6 is also predicted to absorb visible light and hence suitable for optoelectronic applications. Finally, results also show that the materials have high electrical and thermal conductivity and that they are predicted to have the best thermoelectric performance at 800 K. [ABSTRACT FROM AUTHOR]

We report in the present paper ab initio calculations of the structural, electronic and optical properties of zinc blende quaternary alloys Cd x Mg (1-x) Te y S (1-y) lattice matched to CdX (X = S, Te) exploring the density functional method within the generalized gradient approximation (GGA). From the obtained values of the ground state energy, we have determined the structural parameters and the band gap energies. We found an underestimation of the gap energies obtained for both (GGA-PBE) and the Modified Becke-Johnson exchange potential (TB-mbJ) approximations for the CdS, CdTe, MgS, and MgTe. Even though mbJ significantly corrects the energy gaps, it is no longer valid to properly reproduce the exchange-correlation potential. Consequently, we tend to use the corrective term Δ E to exploit it to enhance the electronic band structures. Moreover, we have reported the concentration depending on the refractive index and the dielectric function using (mbJ). The critical thickness, for which the lattice of the Cd x Mg (1-x) Te y S (1-y) matches CdS and CdTe, respectively, are determined. The results show that for all Cd and Te incorporated amounts, the Cd x Mg (1-x) Te y S (1-y) lattice matched to CdX (X = S, Te) substrate alloys exhibits a semiconducting behavior with a small lattice mismatching ratio which might make Cd x Mg (1-x) Te y S (1-y) /CdX materials promising and useful for optoelectronic applications. • Investigate the structural, electronic, and optical properties of CdS, CdTe, MgTe and MgS in zinc-blende structure. • Investigate the structural, electronic and optical properties of Cd x Mg (1-x) Te y S (1-y) in zincblende structure. • Investigate the optical parameters quantitively. • The direct band-gaps for CdS, CdTe, MgTe and MgS are underestimated relate to the room-temperature experimental gaps. • The obtained wave lengths for Cd x Mg (1-x) Te y S (1-y) matched to CdX (X = S, Te) are obviously confined between 300 and 500 nm. [ABSTRACT FROM AUTHOR]